MMsINC Database Search


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MMsINC code: MMs00997787

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C(CC)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O/c1-3-16(20-13-8-6-7-12(2)11-13)17-18-14-9-4-5-10-15(14)19-17/h4-11,16H,3H2,1-2H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4165 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.45758	SlogP: 4.49692	Reactive groups: 0

Topological Properties
Globularity: 0.0582714	Sterimol/B1: 2.32799	Sterimol/B2: 2.52048	Sterimol/B3: 4.70179
Sterimol/B4: 7.24871	Sterimol/L: 16.1559

Surface and Volume Properties
Accessible surface: 518.969	Positive charged surface: 319.154	Negative charged surface: 199.815	Volume: 272.625
Hydrophobic surface: 463.296	Hydrophilic surface: 55.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.